Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re^2: Separating dispersion and binding energy

pejer
fajriah@gmail.com

Thanks for your replies

Data for monomer (E in A.U.)
A (MP2) = 983.276751611
B (MP2) = 1138.267403399

A (B97D)= 988.849046924
B (B97D)= 1144.270528052

Data for dimer
AB (MP2) = 2121.541532633 A.U. = -1.64556648000143 kcal/mol
AB (B97D+DFTD)= 2133.621287051 A.U. = 76.94027262530280 (kcal/mol)

[ Previous ] [ Next ] [ Index ]           Tue Jun 3 '14 2:15am
[ Reply ] [ Edit ] [ Delete ]           This message read 629 times